5-[[1-[[2-(methylaminomethylamino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid

C12H22N4O5S — CID 129191219

IUPAC5-[[1-[[2-(methylaminomethylamino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
SMILESCNCNC(=O)CNC(=O)C(CS)NC(=O)CCCC(=O)O
InChIInChI=1S/C12H22N4O5S/c1-13-7-15-10(18)5-14-12(21)8(6-22)16-9(17)3-2-4-11(19)20/h8,13,22H,2-7H2,1H3,(H,14,21)(H,15,18)(H,16,17)(H,19,20)
InChIKeyNSOIEUDYEHZWJS-UHFFFAOYSA-N
MW334.40 g/mol
LogP-1.93
Rot. Bonds11

About 5-[[1-[[2-(methylaminomethylamino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid

5-[[1-[[2-(methylaminomethylamino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 129191219) has the molecular formula C12H22N4O5S and a molecular weight of 334.40 g/mol. Its IUPAC name is 5-[[1-[[2-(methylaminomethylamino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[1-[[2-(methylaminomethylamino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
PubChem CID129191219
Molecular FormulaC12H22N4O5S
Molecular Weight334.40 g/mol
Exact Mass334.13
IUPAC Name5-[[1-[[2-(methylaminomethylamino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
SMILESCNCNC(=O)CNC(=O)C(CS)NC(=O)CCCC(=O)O
InChIInChI=1S/C12H22N4O5S/c1-13-7-15-10(18)5-14-12(21)8(6-22)16-9(17)3-2-4-11(19)20/h8,13,22H,2-7H2,1H3,(H,14,21)(H,15,18)(H,16,17)(H,19,20)
InChIKeyNSOIEUDYEHZWJS-UHFFFAOYSA-N
XLogP-1.93
TPSA136.63 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.40
LogP ≤ 5-1.93
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 5-[[1-[[2-(methylaminomethylamino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

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CID 168976058
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CID 163263945
5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;ethane;methanol;methyl 2-methyl-4-oxobutanoate
CID 144706112
2-[[2-[[2-(methylamino)acetyl]amino]acetyl]amino]hexanedioic acid
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(2S)-2-amino-6-[[(2R)-1-(carboxymethyl(15N)amino)-1-oxo-3-sulfanyl(313C)propan-2-yl]amino]-6-oxohexanoic acid
CID 23254425
(2S)-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid
CID 14128697
5-[[(2R)-3-[[(2R)-2-(4-carboxybutanoylamino)-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 135274397
dodecanoic acid;(2R)-2-(dodecanoylamino)-3-sulfanylpropanoic acid
CID 157493011
5-[[1,5-bis(ethylamino)-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
CID 145326538
(4S)-4-acetamido-5-[[(2R)-1-[[2-[[(2R)-1-[[(2S)-4-carboxy-1-[(3-methyl-2-oxobutyl)amino]-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
CID 177034050
2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;ethane
CID 145181639
5-[[2-[[(2S)-1-[[2-[[(2S)-1-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
CID 170048209

Frequently Asked Questions

What is the IUPAC name of 5-[[1-[[2-(methylaminomethylamino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of 5-[[1-[[2-(methylaminomethylamino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid (CID 129191219) is 5-[[1-[[2-(methylaminomethylamino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[[1-[[2-(methylaminomethylamino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for 5-[[1-[[2-(methylaminomethylamino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid is CNCNC(=O)CNC(=O)C(CS)NC(=O)CCCC(=O)O.
What is the InChIKey of 5-[[1-[[2-(methylaminomethylamino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is NSOIEUDYEHZWJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O5S/c1-13-7-15-10(18)5-14-12(21)8(6-22)16-9(17)3-2-4-11(19)20/h8,13,22H,2-7H2,1H3,(H,14,21)(H,15,18)(H,16,17)(H,19,20).
What are the key properties of 5-[[1-[[2-(methylaminomethylamino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid?
5-[[1-[[2-(methylaminomethylamino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 334.40 g/mol, XLogP of -1.93, 11 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-[[2-(methylaminomethylamino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 129191219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).